Xtal Volume : 188.392750000000 Lattice Vectors: A : 4.55000000000000 4.55000000000000 0.000000000000000E+000 B : 0.000000000000000E+000 4.55000000000000 4.55000000000000 C : 4.55000000000000 0.000000000000000E+000 4.55000000000000 # Starting SCF on date 07/28/2008, 14:40:09.063 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Be1 Be 0.0000000E+00 0.0000000E+00 0.0000000E+00 # S1 S 2.2750000E+00 2.2750000E+00 2.2750000E+00 # SCF results generated on date 07/28/2008, 14:42:10.948 RelaxElectrons: Converged in 20 iterations with a final Energy error of 5.508326239578309E-008 RelaxElectrons: Cohesive Energy: 0.641110149924486 RelaxElectrons: # iterations : 20 / 50 RelaxElectrons: Tolerance : 5.508326239578309E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 248 * -14.6064973561085 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 249 * -10.6931939715203 * 3.125000000000000E-002 * 1 T 250 * -10.6931898542051 * 3.125000000000000E-002 * 1 T 251 * -10.6887944076234 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 252 * -6.79747901419234 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 253 * -0.700435629505058 * 3.125000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 254 * 0.201025461358260 * 3.125000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 255 * 0.276155216515556 * 3.125000000000000E-002 * 1 T 256 * 0.276155453809441 * 3.125000000000000E-002 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 3 257 * 0.704742268625990 * 0.000000000000000E+000 * 1 T 258 * 0.733341688354923 * 0.000000000000000E+000 * 1 T 259 * 0.733341852270424 * 0.000000000000000E+000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 260 * 0.827981282875619 * 0.000000000000000E+000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 2 293 * 1.19141314710976 * 0.000000000000000E+000 * 1 T 294 * 1.19172918459438 * 0.000000000000000E+000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 295 * 1.36668696984707 * 0.000000000000000E+000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -14.6069171649321 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 3 18 * -10.6997885240386 * 9.375000000000000E-002 * 2 T 19 * -10.6944781407598 * 9.375000000000000E-002 * 2 T 20 * -10.6936653812848 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 21 * -6.80253273733796 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * -0.638352742161854 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * -2.858037277298294E-003 * 9.375000000000000E-002 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 0.157544338653667 * 9.375000000000000E-002 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * 0.243379253834594 * 9.375000000000000E-002 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 3 26 * 0.745986168934429 * 0.000000000000000E+000 * 2 T 235 * 0.790829662776703 * 0.000000000000000E+000 * 2 T 236 * 0.805475322699011 * 0.000000000000000E+000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 237 * 0.975278999190407 * 0.000000000000000E+000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 296 * 1.10221549274487 * 0.000000000000000E+000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 297 * 1.32234267833706 * 0.000000000000000E+000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 298 * 1.40994622943756 * 0.000000000000000E+000 * 2 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * -14.6070121078442 * 9.375000000000000E-002 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 3 28 * -10.6994148668736 * 9.375000000000000E-002 * 3 T 29 * -10.6961624685224 * 9.375000000000000E-002 * 3 T 30 * -10.6953397626910 * 9.375000000000000E-002 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * -6.80352029287092 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * -0.586751156086631 * 9.375000000000000E-002 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * -0.125800798137463 * 9.375000000000000E-002 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 2 34 * 0.160588716918354 * 9.375000000000000E-002 * 3 T 35 * 0.188562760956554 * 9.375000000000000E-002 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 36 * 0.707153702486379 * 0.000000000000000E+000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 2 37 * 0.798173841454851 * 0.000000000000000E+000 * 3 T 38 * 0.829475005296246 * 0.000000000000000E+000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * 1.07537194106835 * 0.000000000000000E+000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 299 * 1.28017661315574 * 0.000000000000000E+000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 300 * 1.40179326960149 * 0.000000000000000E+000 * 3 T 301 * 1.45631090062932 * 0.000000000000000E+000 * 3 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 40 * -14.6068026046136 * 9.375000000000000E-002 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 3 41 * -10.6958160903890 * 9.375000000000000E-002 * 4 T 42 * -10.6954210553573 * 9.375000000000000E-002 * 4 T 43 * -10.6929530319089 * 9.375000000000000E-002 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * -6.80118552163646 * 9.375000000000000E-002 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * -0.667361777912654 * 9.375000000000000E-002 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 9.306482606110955E-002 * 9.375000000000000E-002 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 2 47 * 0.209989562773209 * 9.375000000000000E-002 * 4 T 48 * 0.226851999139883 * 9.375000000000000E-002 * 4 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * 0.678562759167159 * 0.000000000000000E+000 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 3 50 * 0.802660551640510 * 0.000000000000000E+000 * 4 T 51 * 0.839017745364391 * 0.000000000000000E+000 * 4 T 52 * 0.881489961587456 * 0.000000000000000E+000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 302 * 1.10357652867649 * 0.000000000000000E+000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 303 * 1.27167743598908 * 0.000000000000000E+000 * 4 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 1.42838234250724 * 0.000000000000000E+000 * 4 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * -14.6070310880466 * 9.375000000000000E-002 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 3 54 * -10.7007583032534 * 9.375000000000000E-002 * 5 T 55 * -10.6975506471571 * 9.375000000000000E-002 * 5 T 56 * -10.6948720738847 * 9.375000000000000E-002 * 5 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * -6.80465941462427 * 9.375000000000000E-002 * 5 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * -0.610301047933486 * 9.375000000000000E-002 * 5 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * -1.999474253597711E-003 * 9.375000000000000E-002 * 5 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 2 60 * 0.126475231742604 * 9.375000000000000E-002 * 5 T 61 * 0.142223639370570 * 9.375000000000000E-002 * 5 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * 0.613504287692559 * 0.000000000000000E+000 * 5 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 63 * 0.762100951066034 * 0.000000000000000E+000 * 5 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 2 64 * 0.973120319514292 * 0.000000000000000E+000 * 5 T 65 * 0.988813637641295 * 0.000000000000000E+000 * 5 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 1.27466059870288 * 0.000000000000000E+000 * 5 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 306 * 1.40427602771585 * 0.000000000000000E+000 * 5 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * 1.51780882704871 * 0.000000000000000E+000 * 5 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * -14.6070639201925 * 0.187500000000000 * 6 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 3 67 * -10.6983415074290 * 0.187500000000000 * 6 T 68 * -10.6978967857091 * 0.187500000000000 * 6 T 69 * -10.6969489420717 * 0.187500000000000 * 6 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 70 * -6.80426191843293 * 0.187500000000000 * 6 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 71 * -0.554347099247513 * 0.187500000000000 * 6 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 72 * -5.845273830220931E-002 * 0.187500000000000 * 6 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * 1.553785841228705E-002 * 0.187500000000000 * 6 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * 9.240046089743328E-002 * 0.187500000000000 * 6 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * 0.679414425167785 * 0.000000000000000E+000 * 6 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 76 * 0.849723287625958 * 0.000000000000000E+000 * 6 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * 0.946441823577986 * 0.000000000000000E+000 * 6 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * 1.09877498572550 * 0.000000000000000E+000 * 6 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 308 * 1.20145429063657 * 0.000000000000000E+000 * 6 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 309 * 1.43137669053518 * 0.000000000000000E+000 * 6 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 310 * 1.52685577269287 * 0.000000000000000E+000 * 6 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * -14.6070779205927 * 0.187500000000000 * 7 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 3 80 * -10.7006710678906 * 0.187500000000000 * 7 T 81 * -10.6972549337417 * 0.187500000000000 * 7 T 82 * -10.6955832542492 * 0.187500000000000 * 7 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * -6.80452883548147 * 0.187500000000000 * 7 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * -0.591974801500426 * 0.187500000000000 * 7 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -6.261189669047519E-002 * 0.187500000000000 * 7 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 86 * 8.870027324992130E-002 * 0.187500000000000 * 7 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 87 * 0.169697913728865 * 0.187500000000000 * 7 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 2 88 * 0.728683937912678 * 0.000000000000000E+000 * 7 T 89 * 0.793270938390385 * 0.000000000000000E+000 * 7 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 2 90 * 0.922182880821830 * 0.000000000000000E+000 * 7 T 91 * 0.977172499504648 * 0.000000000000000E+000 * 7 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * 1.22826598133735 * 0.000000000000000E+000 * 7 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 312 * 1.35618847791165 * 0.000000000000000E+000 * 7 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 313 * 1.51685976217046 * 0.000000000000000E+000 * 7 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 92 * -14.6070647390026 * 9.375000000000000E-002 * 8 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 3 93 * -10.6991374809209 * 9.375000000000000E-002 * 8 T 94 * -10.6986780266076 * 9.375000000000000E-002 * 8 T 95 * -10.6966661747264 * 9.375000000000000E-002 * 8 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * -6.80498484750859 * 9.375000000000000E-002 * 8 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * -0.558052097971645 * 9.375000000000000E-002 * 8 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * -6.501565212915228E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 2 99 * 5.684158072322434E-002 * 9.375000000000000E-002 * 8 T 100 * 0.103636897543508 * 9.375000000000000E-002 * 8 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * 0.556611228983589 * 0.000000000000000E+000 * 8 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * 0.705146642271394 * 0.000000000000000E+000 * 8 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 2 103 * 1.14625388933777 * 0.000000000000000E+000 * 8 T 104 * 1.15555754545719 * 0.000000000000000E+000 * 8 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 2 314 * 1.37230539985662 * 0.000000000000000E+000 * 8 T 315 * 1.44194135653005 * 0.000000000000000E+000 * 8 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 316 * 1.51740899898360 * 0.000000000000000E+000 * 8 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * -14.6070779249815 * 0.187500000000000 * 9 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 3 106 * -10.7006703084368 * 0.187500000000000 * 9 T 107 * -10.6972546827103 * 0.187500000000000 * 9 T 108 * -10.6955830670104 * 0.187500000000000 * 9 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * -6.80453144545287 * 0.187500000000000 * 9 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 110 * -0.591975138048055 * 0.187500000000000 * 9 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 111 * -6.261125703678425E-002 * 0.187500000000000 * 9 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 112 * 8.870024119651876E-002 * 0.187500000000000 * 9 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * 0.169697933856486 * 0.187500000000000 * 9 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 2 114 * 0.728683855678953 * 0.000000000000000E+000 * 9 T 115 * 0.793270929140461 * 0.000000000000000E+000 * 9 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 2 116 * 0.922183719739632 * 0.000000000000000E+000 * 9 T 117 * 0.977172294934472 * 0.000000000000000E+000 * 9 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 317 * 1.22826715782835 * 0.000000000000000E+000 * 9 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 318 * 1.35618691857266 * 0.000000000000000E+000 * 9 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 319 * 1.51686005670296 * 0.000000000000000E+000 * 9 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * -14.6068025973472 * 9.375000000000000E-002 * 10 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 3 119 * -10.6958237111472 * 9.375000000000000E-002 * 10 T 120 * -10.6954204802804 * 9.375000000000000E-002 * 10 T 121 * -10.6929553341912 * 9.375000000000000E-002 * 10 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * -6.80118629315977 * 9.375000000000000E-002 * 10 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * -0.667361505390412 * 9.375000000000000E-002 * 10 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * 9.306528259613106E-002 * 9.375000000000000E-002 * 10 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 2 125 * 0.209989359405385 * 9.375000000000000E-002 * 10 T 126 * 0.226851997917240 * 9.375000000000000E-002 * 10 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 127 * 0.678562751377696 * 0.000000000000000E+000 * 10 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 3 128 * 0.802660582035342 * 0.000000000000000E+000 * 10 T 129 * 0.839017688387038 * 0.000000000000000E+000 * 10 T 130 * 0.881489403699531 * 0.000000000000000E+000 * 10 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 1.10357642532185 * 0.000000000000000E+000 * 10 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 321 * 1.27167741883225 * 0.000000000000000E+000 * 10 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 1 322 * 1.42838124246371 * 0.000000000000000E+000 * 10 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 131 * -14.6070734154507 * 3.125000000000000E-002 * 11 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 3 132 * -10.7018138174262 * 3.125000000000000E-002 * 11 T 133 * -10.6959529562682 * 3.125000000000000E-002 * 11 T 134 * -10.6959434239694 * 3.125000000000000E-002 * 11 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 135 * -6.80480914453469 * 3.125000000000000E-002 * 11 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * -0.616684938815333 * 3.125000000000000E-002 * 11 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -9.057376499895162E-002 * 3.125000000000000E-002 * 11 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 2 138 * 0.221327911998426 * 3.125000000000000E-002 * 11 T 139 * 0.221327973805138 * 3.125000000000000E-002 * 11 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 0.701984709102798 * 0.000000000000000E+000 * 11 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 2 141 * 0.777884312604233 * 0.000000000000000E+000 * 11 T 142 * 0.777884478166655 * 0.000000000000000E+000 * 11 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 1 143 * 1.08056141932539 * 0.000000000000000E+000 * 11 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 2 323 * 1.27316996569478 * 0.000000000000000E+000 * 11 T 324 * 1.27317004006289 * 0.000000000000000E+000 * 11 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * 1.35708982635965 * 0.000000000000000E+000 * 11 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * -14.6070116035221 * 9.375000000000000E-002 * 12 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 3 145 * -10.6977140786140 * 9.375000000000000E-002 * 12 T 146 * -10.6964515343777 * 9.375000000000000E-002 * 12 T 147 * -10.6963827764539 * 9.375000000000000E-002 * 12 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * -6.80325412400128 * 9.375000000000000E-002 * 12 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * -0.568116350239926 * 9.375000000000000E-002 * 12 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * -8.677349012636659E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 3.666571811405307E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 0.165345993250361 * 9.375000000000000E-002 * 12 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * 0.667125579859844 * 0.000000000000000E+000 * 12 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 2 154 * 0.933607544390925 * 0.000000000000000E+000 * 12 T 155 * 0.938943128685975 * 0.000000000000000E+000 * 12 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 1.05738455930749 * 0.000000000000000E+000 * 12 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 2 326 * 1.16332679383470 * 0.000000000000000E+000 * 12 T 327 * 1.22563711232052 * 0.000000000000000E+000 * 12 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 1 328 * 1.62532460237619 * 0.000000000000000E+000 * 12 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * -14.6070647314899 * 9.375000000000000E-002 * 13 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 3 158 * -10.6991376617155 * 9.375000000000000E-002 * 13 T 159 * -10.6986825309378 * 9.375000000000000E-002 * 13 T 160 * -10.6966645361781 * 9.375000000000000E-002 * 13 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 1 161 * -6.80500267351320 * 9.375000000000000E-002 * 13 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 1 162 * -0.558052086801478 * 9.375000000000000E-002 * 13 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * -6.501748652119828E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 2 164 * 5.684152634508249E-002 * 9.375000000000000E-002 * 13 T 165 * 0.103636886724061 * 9.375000000000000E-002 * 13 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 1 166 * 0.556611188692310 * 0.000000000000000E+000 * 13 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 167 * 0.705146656944849 * 0.000000000000000E+000 * 13 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 2 168 * 1.14625418897102 * 0.000000000000000E+000 * 13 T 169 * 1.15555535054479 * 0.000000000000000E+000 * 13 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 2 329 * 1.37229176617956 * 0.000000000000000E+000 * 13 T 330 * 1.44214709095272 * 0.000000000000000E+000 * 13 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 1 331 * 1.51738918584718 * 0.000000000000000E+000 * 13 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * -14.6070115963882 * 9.375000000000000E-002 * 14 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 3 171 * -10.6977137670237 * 9.375000000000000E-002 * 14 T 172 * -10.6964512586518 * 9.375000000000000E-002 * 14 T 173 * -10.6963825125840 * 9.375000000000000E-002 * 14 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * -6.80325248682141 * 9.375000000000000E-002 * 14 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 1 175 * -0.568116324022567 * 9.375000000000000E-002 * 14 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 176 * -8.677391760359250E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 1 177 * 3.666771330581403E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 1 178 * 0.165346020897641 * 9.375000000000000E-002 * 14 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 1 179 * 0.667125831691230 * 0.000000000000000E+000 * 14 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 2 180 * 0.933607316158539 * 0.000000000000000E+000 * 14 T 181 * 0.938942857870622 * 0.000000000000000E+000 * 14 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 1 182 * 1.05738481031327 * 0.000000000000000E+000 * 14 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 2 332 * 1.16332690748744 * 0.000000000000000E+000 * 14 T 333 * 1.22563718885301 * 0.000000000000000E+000 * 14 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 1 334 * 1.62534028377973 * 0.000000000000000E+000 * 14 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 183 * -14.6070639076288 * 0.187500000000000 * 15 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 3 184 * -10.6983415265974 * 0.187500000000000 * 15 T 185 * -10.6978968572047 * 0.187500000000000 * 15 T 186 * -10.6969492939667 * 0.187500000000000 * 15 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * -6.80426401321895 * 0.187500000000000 * 15 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * -0.554347093023862 * 0.187500000000000 * 15 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * -5.844896268108778E-002 * 0.187500000000000 * 15 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 1 190 * 1.553807193208202E-002 * 0.187500000000000 * 15 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 1 191 * 9.240048979359793E-002 * 0.187500000000000 * 15 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * 0.679414417385254 * 0.000000000000000E+000 * 15 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 1 193 * 0.849723232458136 * 0.000000000000000E+000 * 15 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 1 194 * 0.946441841247430 * 0.000000000000000E+000 * 15 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 1 195 * 1.09877347903113 * 0.000000000000000E+000 * 15 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 1 335 * 1.20145393182762 * 0.000000000000000E+000 * 15 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 1.43137693162739 * 0.000000000000000E+000 * 15 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * 1.52686238289946 * 0.000000000000000E+000 * 15 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 1 196 * -14.6070120896985 * 9.375000000000000E-002 * 16 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 3 197 * -10.6994134509084 * 9.375000000000000E-002 * 16 T 198 * -10.6961622829614 * 9.375000000000000E-002 * 16 T 199 * -10.6953408546979 * 9.375000000000000E-002 * 16 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 1 200 * -6.80352199229116 * 9.375000000000000E-002 * 16 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * -0.586750855088894 * 9.375000000000000E-002 * 16 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 1 202 * -0.125800289796137 * 9.375000000000000E-002 * 16 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 2 203 * 0.160588676704816 * 9.375000000000000E-002 * 16 T 204 * 0.188562732070062 * 9.375000000000000E-002 * 16 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * 0.707153706618136 * 0.000000000000000E+000 * 16 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 2 206 * 0.798173910384739 * 0.000000000000000E+000 * 16 T 207 * 0.829475053065735 * 0.000000000000000E+000 * 16 T Energies for cluster 185 (DiskRec, Energy, Occ, Kpnt) * Size: 1 208 * 1.07537248642903 * 0.000000000000000E+000 * 16 T Energies for cluster 186 (DiskRec, Energy, Occ, Kpnt) * Size: 1 338 * 1.28017930003816 * 0.000000000000000E+000 * 16 T Energies for cluster 187 (DiskRec, Energy, Occ, Kpnt) * Size: 2 339 * 1.40179138617091 * 0.000000000000000E+000 * 16 T 340 * 1.45631487020116 * 0.000000000000000E+000 * 16 T Energies for cluster 188 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * -14.6070734140362 * 3.125000000000000E-002 * 17 T Energies for cluster 189 (DiskRec, Energy, Occ, Kpnt) * Size: 3 210 * -10.7018147917183 * 3.125000000000000E-002 * 17 T 211 * -10.6959502431174 * 3.125000000000000E-002 * 17 T 212 * -10.6959440000990 * 3.125000000000000E-002 * 17 T Energies for cluster 190 (DiskRec, Energy, Occ, Kpnt) * Size: 1 213 * -6.80480917314193 * 3.125000000000000E-002 * 17 T Energies for cluster 191 (DiskRec, Energy, Occ, Kpnt) * Size: 1 214 * -0.616684473952502 * 3.125000000000000E-002 * 17 T Energies for cluster 192 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * -9.057462961231724E-002 * 3.125000000000000E-002 * 17 T Energies for cluster 193 (DiskRec, Energy, Occ, Kpnt) * Size: 2 216 * 0.221327876654744 * 3.125000000000000E-002 * 17 T 217 * 0.221327912935469 * 3.125000000000000E-002 * 17 T Energies for cluster 194 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 0.701984719268349 * 0.000000000000000E+000 * 17 T Energies for cluster 195 (DiskRec, Energy, Occ, Kpnt) * Size: 2 219 * 0.777884295177799 * 0.000000000000000E+000 * 17 T 220 * 0.777884462426155 * 0.000000000000000E+000 * 17 T Energies for cluster 196 (DiskRec, Energy, Occ, Kpnt) * Size: 1 221 * 1.08056170779742 * 0.000000000000000E+000 * 17 T Energies for cluster 197 (DiskRec, Energy, Occ, Kpnt) * Size: 2 341 * 1.27316997308198 * 0.000000000000000E+000 * 17 T 342 * 1.27317006275860 * 0.000000000000000E+000 * 17 T Energies for cluster 198 (DiskRec, Energy, Occ, Kpnt) * Size: 1 343 * 1.35709019580297 * 0.000000000000000E+000 * 17 T Energies for cluster 199 (DiskRec, Energy, Occ, Kpnt) * Size: 1 222 * -14.6070310882258 * 9.375000000000000E-002 * 18 T Energies for cluster 200 (DiskRec, Energy, Occ, Kpnt) * Size: 3 223 * -10.7007582210476 * 9.375000000000000E-002 * 18 T 224 * -10.6975498760984 * 9.375000000000000E-002 * 18 T 225 * -10.6948705896215 * 9.375000000000000E-002 * 18 T Energies for cluster 201 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * -6.80465752380614 * 9.375000000000000E-002 * 18 T Energies for cluster 202 (DiskRec, Energy, Occ, Kpnt) * Size: 1 227 * -0.610300689484912 * 9.375000000000000E-002 * 18 T Energies for cluster 203 (DiskRec, Energy, Occ, Kpnt) * Size: 1 228 * -1.999129363522984E-003 * 9.375000000000000E-002 * 18 T Energies for cluster 204 (DiskRec, Energy, Occ, Kpnt) * Size: 2 229 * 0.126474905789447 * 9.375000000000000E-002 * 18 T 230 * 0.142223626446858 * 9.375000000000000E-002 * 18 T Energies for cluster 205 (DiskRec, Energy, Occ, Kpnt) * Size: 1 231 * 0.613504294253856 * 0.000000000000000E+000 * 18 T Energies for cluster 206 (DiskRec, Energy, Occ, Kpnt) * Size: 1 232 * 0.762101067566119 * 0.000000000000000E+000 * 18 T Energies for cluster 207 (DiskRec, Energy, Occ, Kpnt) * Size: 2 233 * 0.973120453098315 * 0.000000000000000E+000 * 18 T 234 * 0.988813780436364 * 0.000000000000000E+000 * 18 T Energies for cluster 208 (DiskRec, Energy, Occ, Kpnt) * Size: 1 344 * 1.27466250520019 * 0.000000000000000E+000 * 18 T Energies for cluster 209 (DiskRec, Energy, Occ, Kpnt) * Size: 1 345 * 1.40427605891923 * 0.000000000000000E+000 * 18 T Energies for cluster 210 (DiskRec, Energy, Occ, Kpnt) * Size: 1 346 * 1.51781696758152 * 0.000000000000000E+000 * 18 T Energies for cluster 211 (DiskRec, Energy, Occ, Kpnt) * Size: 1 238 * -14.6069171586902 * 9.375000000000000E-002 * 19 T Energies for cluster 212 (DiskRec, Energy, Occ, Kpnt) * Size: 3 239 * -10.6997867114468 * 9.375000000000000E-002 * 19 T 240 * -10.6944799907606 * 9.375000000000000E-002 * 19 T 241 * -10.6936648479041 * 9.375000000000000E-002 * 19 T Energies for cluster 213 (DiskRec, Energy, Occ, Kpnt) * Size: 1 242 * -6.80253448854213 * 9.375000000000000E-002 * 19 T Energies for cluster 214 (DiskRec, Energy, Occ, Kpnt) * Size: 1 243 * -0.638352540257941 * 9.375000000000000E-002 * 19 T Energies for cluster 215 (DiskRec, Energy, Occ, Kpnt) * Size: 1 244 * -2.855545981671436E-003 * 9.375000000000000E-002 * 19 T Energies for cluster 216 (DiskRec, Energy, Occ, Kpnt) * Size: 1 245 * 0.157544330791408 * 9.375000000000000E-002 * 19 T Energies for cluster 217 (DiskRec, Energy, Occ, Kpnt) * Size: 1 246 * 0.243379212353882 * 9.375000000000000E-002 * 19 T Energies for cluster 218 (DiskRec, Energy, Occ, Kpnt) * Size: 3 247 * 0.745986184299048 * 0.000000000000000E+000 * 19 T 347 * 0.790829553765408 * 0.000000000000000E+000 * 19 T 348 * 0.805475279734939 * 0.000000000000000E+000 * 19 T Energies for cluster 219 (DiskRec, Energy, Occ, Kpnt) * Size: 1 349 * 0.975280274486173 * 0.000000000000000E+000 * 19 T Energies for cluster 220 (DiskRec, Energy, Occ, Kpnt) * Size: 1 350 * 1.10221551118034 * 0.000000000000000E+000 * 19 T Energies for cluster 221 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 1.32234426983084 * 0.000000000000000E+000 * 19 T Energies for cluster 222 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 1.41001264237117 * 0.000000000000000E+000 * 19 T Energies for cluster 223 (DiskRec, Energy, Occ, Kpnt) * Size: 1 274 * -14.6064973591543 * 3.125000000000000E-002 * 20 T Energies for cluster 224 (DiskRec, Energy, Occ, Kpnt) * Size: 3 275 * -10.6931943527360 * 3.125000000000000E-002 * 20 T 276 * -10.6931865148771 * 3.125000000000000E-002 * 20 T 277 * -10.6887923145681 * 3.125000000000000E-002 * 20 T Energies for cluster 225 (DiskRec, Energy, Occ, Kpnt) * Size: 1 278 * -6.79747922007234 * 3.125000000000000E-002 * 20 T Energies for cluster 226 (DiskRec, Energy, Occ, Kpnt) * Size: 1 279 * -0.700436526268158 * 3.125000000000000E-002 * 20 T Energies for cluster 227 (DiskRec, Energy, Occ, Kpnt) * Size: 1 280 * 0.201025479950116 * 3.125000000000000E-002 * 20 T Energies for cluster 228 (DiskRec, Energy, Occ, Kpnt) * Size: 2 281 * 0.276155148160314 * 3.125000000000000E-002 * 20 T 282 * 0.276155374116114 * 3.125000000000000E-002 * 20 T Energies for cluster 229 (DiskRec, Energy, Occ, Kpnt) * Size: 3 283 * 0.704742403816348 * 0.000000000000000E+000 * 20 T 284 * 0.733341689032677 * 0.000000000000000E+000 * 20 T 285 * 0.733341808367153 * 0.000000000000000E+000 * 20 T Energies for cluster 230 (DiskRec, Energy, Occ, Kpnt) * Size: 1 286 * 0.827980432246682 * 0.000000000000000E+000 * 20 T Energies for cluster 231 (DiskRec, Energy, Occ, Kpnt) * Size: 2 287 * 1.19141315786377 * 0.000000000000000E+000 * 20 T 288 * 1.19142480260534 * 0.000000000000000E+000 * 20 T Energies for cluster 232 (DiskRec, Energy, Occ, Kpnt) * Size: 1 289 * 1.36669544885162 * 0.000000000000000E+000 * 20 T RelaxElectrons: Ntot = 18.0000000000000 Exiting PAW program